[(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxidanylidene-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] 3-[bis(2-chloroethyl)amino]-4-methyl-benzoate

Systemtic Name: [(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxidanylidene-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] 3-[bis(2-chloroethyl)amino]-4-methyl-benzoate Openeye Name: [(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] 3-[bis(2-chloroethyl)amino]-4-methyl-benzoate CAS Name: 3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid [(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] ester IUPAC Name: [(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate Traditional Name: 3-[bis(2-chloroethyl)amino]-4-methyl-benzoic acid [(1S,3aS,3bR,10aR,10bS,12aS)-7-keto-10a,12a-dimethyl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] ester Formula: C31H42Cl2N2O3 MolecularWeight: 561.58278

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC2CCC3C2(CCC4C3CCC5=CC(=O)NCCC45C)C)N(CCCl)CCCl

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)NCC[C@]45C)C)N(CCCl)CCCl

InChI

InChI=1S/C31H42Cl2N2O3/c1-20-4-5-21(18-26(20)35(16-13-32)17-14-33)29(37)38-27-9-8-24-23-7-6-22-19-28(36)34-15-12-30(22,2)25(23)10-11-31(24,27)3/h4-5,18-19,23-25,27H,6-17H2,1-3H3,(H,34,36)/t23-,24-,25-,27-,30-,31-/m0/s1